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CAS 54321-80-1 3-BROMO-5-NITROBENZAMIDE molecular structure lightbox
CAS RN: 54321-80-1

3-BROMO-5-NITROBENZAMIDE

  • Product code: SSC-161954
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 10g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 54321-80-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Shenzhen Inquiry

54321-80-1 / 3-bromo-5-nitrobenzamide

Standard CAS: 54321-80-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
54321-80-1
Multi CAS
No
Molecular Formula
BC7H5O3Rn2
Molecular Weight
245.030000
Exact Mass
243.948350
InChI
InChI=1S/C7H5BrN2O3/c8-5-1-4(7(9)11)2-6(3-5)10(12)13/h1-3H,(H2,9,11)
InChIKey
WNYWPPUDAKYNIZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.31
TPSA
86.23

LogP / Solubility

WLOGP
1.46
MLOGP
1.29
XLogP3
1.7
Consensus LogP
1.48
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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